4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline

C13H11ClFNO — CID 79711769

IUPAC4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline
SMILESCOc1cc(-c2ccc(N)cc2F)ccc1Cl
InChIInChI=1S/C13H11ClFNO/c1-17-13-6-8(2-5-11(13)14)10-4-3-9(16)7-12(10)15/h2-7H,16H2,1H3
InChIKeyBSSUFIOHQVYHOR-UHFFFAOYSA-N
MW251.69 g/mol
LogP3.74
Rot. Bonds2

About 4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline

4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline (PubChem CID 79711769) has the molecular formula C13H11ClFNO and a molecular weight of 251.69 g/mol. Its IUPAC name is 4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline
PubChem CID79711769
Molecular FormulaC13H11ClFNO
Molecular Weight251.69 g/mol
Exact Mass251.05
IUPAC Name4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline
SMILESCOc1cc(-c2ccc(N)cc2F)ccc1Cl
InChIInChI=1S/C13H11ClFNO/c1-17-13-6-8(2-5-11(13)14)10-4-3-9(16)7-12(10)15/h2-7H,16H2,1H3
InChIKeyBSSUFIOHQVYHOR-UHFFFAOYSA-N
XLogP3.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(4-methoxy-3-methylphenyl)aniline
CID 65436397
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69217022
[3-chloro-4-(4-chloro-3-methoxyphenyl)phenyl]methanamine
CID 114076769
4-(3-chlorophenyl)-3-fluoroaniline
CID 65435411
4-(2,4-dichlorophenyl)-2-methoxyaniline
CID 164513719
4-chloro-3-fluoroaniline
CID 2736511
1,2,5-trichloro-3-(4-chloro-3-methoxyphenyl)benzene
CID 134627061
5-chloro-2-(3-fluoro-4-methoxyphenyl)aniline
CID 81274573
3-(4-chloro-3-methoxyphenyl)-5-methylpyridin-2-amine
CID 79700423
1,3-dichloro-5-(4-chloro-3-methoxyphenyl)benzene
CID 118811160
1,4-dichloro-2-(3-fluoro-4-methoxyphenyl)benzene
CID 119008746

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline?
The IUPAC name of 4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline (CID 79711769) is 4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline.
What is the SMILES notation for 4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline?
The canonical SMILES for 4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline is COc1cc(-c2ccc(N)cc2F)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline?
The InChIKey is BSSUFIOHQVYHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO/c1-17-13-6-8(2-5-11(13)14)10-4-3-9(16)7-12(10)15/h2-7H,16H2,1H3.
What are the key properties of 4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline?
4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline has a molecular weight of 251.69 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methoxyphenyl)-3-fluoroaniline is sourced from PubChem (CID 79711769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).